2-(methylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 701288
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H21N5O3S/c1-12-4-6-14(7-5-12)25(23,24)21-9-3-8-18-15(22)13-10-19-16(17-2)20-11-13/h4-7,10-11,21H,3,8-9H2,1-2H3,(H,18,22)(H,17,19,20)
• InChIKey: PBKOASVZXXGAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.403705
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.48032323
• LogD (pH = 7.4): 0.48004228
• Log P: 0.4804248
• 摩尔折射率: 97.8874 cm^3
• 极化性: 36.572433 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.36
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7